CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-552.424038
Energy at 298.15K	-552.435002
HF Energy	-551.992640
Nuclear repulsion energy	241.142073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3023	18.48
2	A'	3152	3009	19.13
3	A'	3142	2999	32.43
4	A'	3077	2937	14.38
5	A'	3071	2931	21.77
6	A'	2456	2344	33.77
7	A'	1609	1535	9.88
8	A'	1597	1525	11.44
9	A'	1585	1513	0.47
10	A'	1509	1440	1.24
11	A'	1484	1416	15.65
12	A'	1299	1240	1.69
13	A'	1264	1207	43.67
14	A'	1111	1061	1.27
15	A'	975	931	2.25
16	A'	865	825	6.05
17	A'	826	788	2.42
18	A'	575	549	5.01
19	A'	403	385	1.11
20	A'	370	353	0.37
21	A'	310	296	0.15
22	A'	292	279	1.65
23	A"	3166	3022	23.26
24	A"	3161	3017	1.56
25	A"	3137	2994	0.44
26	A"	3068	2928	10.76
27	A"	1599	1526	8.13
28	A"	1583	1511	0.70
29	A"	1577	1506	0.01
30	A"	1486	1418	11.64
31	A"	1292	1233	6.30
32	A"	1102	1052	0.07
33	A"	1039	992	0.03
34	A"	966	922	0.60
35	A"	407	389	0.36
36	A"	309	295	1.79
37	A"	295	281	0.02
38	A"	271	258	5.67
39	A"	235	224	19.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.377	-0.005	0.000
S2	-1.543	0.086	0.000
C3	0.854	1.462	0.000
C4	0.854	-0.734	1.270
C5	0.854	-0.734	-1.270
H6	-1.746	-1.275	0.000
H7	1.951	1.479	0.000
H8	0.492	1.985	-0.891
H9	0.492	1.985	0.891
H10	1.952	-0.752	1.288
H11	1.952	-0.752	-1.288
H12	0.490	-0.221	2.165
H13	0.490	-1.768	1.285
H14	0.490	-0.221	-2.165
H15	0.490	-1.768	-1.285

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9222	1.5426	1.5401	1.5401	2.4730	2.1634	2.1839	2.1839	2.1674	2.1674	2.1786	2.1840	2.1786	2.1840
S2	1.9222		2.7646	2.8343	2.8343	1.3752	3.7619	2.9236	2.9236	3.8180	3.8180	2.9856	3.0364	2.9856	3.0364
C3	1.5426	2.7646		2.5363	2.5363	3.7746	1.0968	1.0953	1.0953	2.7861	2.7861	2.7659	3.4946	2.7659	3.4946
C4	1.5401	2.8343	2.5363		2.5400	2.9437	2.7767	3.4921	2.7690	1.0978	2.7836	1.0943	1.0964	3.4922	2.7800
C5	1.5401	2.8343	2.5363	2.5400		2.9437	2.7767	2.7690	3.4921	2.7836	1.0978	3.4922	2.7800	1.0943	1.0964
H6	2.4730	1.3752	3.7746	2.9437	2.9437		4.6093	4.0534	4.0534	3.9502	3.9502	3.2854	2.6251	3.2854	2.6251
H7	2.1634	3.7619	1.0968	2.7767	2.7767	4.6093		1.7829	1.7829	2.5755	2.5755	3.1162	3.7847	3.1162	3.7847
H8	2.1839	2.9236	1.0953	3.4921	2.7690	4.0534	1.7829		1.7825	3.7908	3.1270	3.7692	4.3382	2.5472	3.7735
H9	2.1839	2.9236	1.0953	2.7690	3.4921	4.0534	1.7829	1.7825		3.1270	3.7908	2.5472	3.7735	3.7692	4.3382
H10	2.1674	3.8180	2.7861	1.0978	2.7836	3.9502	2.5755	3.7908	3.1270		2.5762	1.7859	1.7804	3.7874	3.1288
H11	2.1674	3.8180	2.7861	2.7836	1.0978	3.9502	2.5755	3.1270	3.7908	2.5762		3.7874	3.1288	1.7859	1.7804
H12	2.1786	2.9856	2.7659	1.0943	3.4922	3.2854	3.1162	3.7692	2.5472	1.7859	3.7874		1.7800	4.3301	3.7808
H13	2.1840	3.0364	3.4946	1.0964	2.7800	2.6251	3.7847	4.3382	3.7735	1.7804	3.1288	1.7800		3.7808	2.5696
H14	2.1786	2.9856	2.7659	3.4922	1.0943	3.2854	3.1162	2.5472	3.7692	3.7874	1.7859	4.3301	3.7808		1.7800
H15	2.1840	3.0364	3.4946	2.7800	1.0964	2.6251	3.7847	3.7735	4.3382	3.1288	1.7804	3.7808	2.5696	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.748	C1	C3	H7	108.926
C1	C3	H8	110.623	C1	C3	H9	110.623
C1	C4	H10	109.355	C1	C4	H12	110.438
C1	C4	H13	110.743	C1	C5	H11	109.355
C1	C5	H14	110.438	C1	C5	H15	110.743
S2	C1	C3	105.333	S2	C1	C4	109.400
S2	C1	C5	109.400	C3	C1	C4	110.718
C3	C1	C5	110.718	C4	C1	C5	111.100
H7	C3	H8	108.850	H7	C3	H9	108.850
H8	C3	H9	108.929	H10	C4	H12	109.115
H10	C4	H13	108.464	H11	C5	H14	109.115
H11	C5	H15	108.464	H12	C4	H13	108.683
H14	C5	H15	108.683

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: MP2/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)